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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H3 (vinyl)
2A' CS
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N
B3LYPultrafine/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0481 |
0.7172 |
0.0000 |
|
0.7188 |
-0.0088 |
0.0000 |
| C2 |
0.0481 |
-0.5843 |
0.0000 |
|
-0.5787 |
0.0941 |
0.0000 |
| H3 |
-0.6636 |
1.5270 |
0.0000 |
|
1.4698 |
-0.7823 |
0.0000 |
| H4 |
-0.8792 |
-1.1601 |
0.0000 |
|
-1.2259 |
-0.7847 |
0.0000 |
| H5 |
0.9659 |
-1.1645 |
0.0000 |
|
-1.0845 |
1.0550 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3015 |
1.0781 |
2.0938 |
2.0936 |
| C2 |
1.3015 |
| 2.2280 |
1.0915 |
1.0859 |
| H3 |
1.0781 |
2.2280 |
| 2.6957 |
3.1464 |
| H4 |
2.0938 |
1.0915 |
2.6957 |
| 1.8451 |
| H5 |
2.0936 |
1.0859 |
3.1464 |
1.8451 |
|
Maximum atom distance is 3.1464Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
121.837 |
|
C1 |
C2 |
H5 |
122.299 |
|
C2 |
C1 |
H3 |
138.690 |
|
H4 |
C2 |
H5 |
115.864 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.